This study examines the ability of Ca-decorated C48B12 fullerene (Ca/C48B12) to adsorb and store carbon dioxide (CO2) molecules through density functional theory calculations. The most stable structure of the Ca/C48B12 is achived by placing a Ca atom on the center of each C4B2 ring. To address the issue of clustering, six Ca atoms were favourably decorated on the C48B12 fullerene. Additionally, up to five CO2 molecules can be adsorbed on each decorated Ca atom, with an average adsorption energy of −0.44 eV and a gravimetric density of 58 %. Furthermore, the Ca/C48B12 fullerene exhibits high selectivity in separating CO2 from natural gas mixtures containing CO2/H2, CO2/N2, and CO2/CH4. These findings suggest that Ca/C48B12 fullerene holds potential as an effective solution for CO2 storage and separation in real-world applications.
